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Multiscale Modelling of Graphene’s Mechanical Properties

Sinclair, Robert C.; (2020) Multiscale Modelling of Graphene’s Mechanical Properties. Doctoral thesis (Eng.D), UCL (University College London). Green open access

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Graphene is a household name, but is not yet a household product. The science of 2D materials was sparked with graphene’s isolation in 2004, theoretical predictions made since have heralded nothing short of revolution in the fields of composite materials, electronics, and energy storage. Those revolutions are yet to materialise, but the feverish interest amongst the scientific community continues, motivated by graphene’s tantalising properties and our dogged desire to exploit them. One exciting prospect for graphene is to exploit its mechanical properties as an effective reinforcing component in composite materials. For this to be possible one must overcome the difficulty in producing high quality graphene dispersions in large quantities and effectively transfer its properties to the bulk material. I developed an experimentally and theoretically verified forcefield for molecular dynamics, which replicates graphene’s non-bonded interactions. Using this, I was able resolve graphene’s unusual behaviour whilst in a low friction state (known as superlubricity) and the micromechanical exfoliation of nanoflakes of graphene. I find that graphene’s low bending energy results in a pealing mechanism requiring less work than simply shearing graphite. I give insights into the nanostructure of graphene oxide, and predict that graphene oxide’s percolation threshold will arrive at carbon oxygen ratios below 6, an important result for use in electronic devices. The work presented in this thesis is part of an ongoing effort to develop a multiscale simulation method that links finite element analysis with molecular dynamics, with the aim of predicting macroscale properties of materials from nanoscale structures. This method exploits the power of high performance computing and shows that single scale simulation of graphene nanocomposites is often insufficient.

Type: Thesis (Doctoral)
Qualification: Eng.D
Title: Multiscale Modelling of Graphene’s Mechanical Properties
Event: UCL (University College London)
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Copyright © The Author 2020. Original content in this thesis is licensed under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms.
Keywords: Graphene, Molecular dynamics, Graphene oxide, Multiscale simulation, Superlubricity
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10096412
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